3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 760372
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nnccc1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccnn1)C)C
• InChI: InChI=1S/C19H29N5O3/c1-15(2)13-22(3)11-12-24-14-19(27-18(24)26)6-9-23(10-7-19)17(25)16-5-4-8-20-21-16/h4-5,8,15H,6-7,9-14H2,1-3H3
• InChIKey: JTHUANZQFOPGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[isobutyl(methyl)amino]ethyl}-8-(pyridazin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.956885
• LogD (pH = 7.4): -1.4920771
• Log P: 0.34782925
• 摩尔折射率: 103.294 cm^3
• 极化性: 39.17641 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.41
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6